Compound Detail

CHEMBL306666

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CN1C(=O)c2c(nc(Cc3ccccc3)n2CC2CCCCC2)N2C1=N[C@@H]1CCC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL306666
Phase	Preclinical
Structure Type	MOL
InChI Key	DDEYHCUUMKVINB-UXHICEINSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

417.6

MW (Da)

4.24

ALogP

HBA

HBD

53.7

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 1 CHEMBL2097166	IC50	7.75	7.75	18.0	1
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827	IC50	6.96	6.96	110.0	1
cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL3478	IC50	6.96	6.96	110.0	1
Phosphodiesterase 3B CHEMBL5129	IC50	5.22	5.22	6000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphodiesterase 1	IC50	=	18.0	nM	7.75	Evaluated for inhibitory activity against Phosphodiesterase 1 (PDE1) purified fr...	9216839
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	110.0	nM	6.96	Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified fr...	9216839
cGMP-specific 3',5'-cyclic phosphodiesterase	IC50	=	110.0	nM	6.96	Inhibition of PDE5 (unknown origin)	24856068
Phosphodiesterase 3B	IC50	=	6000.0	nM	5.22	Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine hear...	9216839

PubMed	DOI	Target Context	# Activities
9216839	10.1021/jm9608467	Phosphodiesterase 1	1
9216839	10.1021/jm9608467	Phosphodiesterase 3B	1
9216839	10.1021/jm9608467	cGMP-specific 3',5'-cyclic phosphodiesterase	1
24856068	10.1016/j.bmcl.2014.05.004	cGMP-specific 3',5'-cyclic phosphodiesterase	1

Data from ChEMBL 36 via Core Engine